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physics.chem-ph2019★ 23 cited
On the distinguishable cluster approximation for triple excitations
Daniel Kats, Andreas Köhn
The distinguishable cluster approximation applied to coupled cluster doubles equations greatly improves absolute and relative energies. We apply the same approximation to the tripl…
physics.chem-ph2019★ 44 cited
Surface Hopping Dynamics Including Intersystem Crossing using the Algebraic Diagrammatic Construction Method
Sebastian Mai, Felix Plasser, Mathias Pabst +3
We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics s…